[Wien] "Bad Header Error" after SCF cycle in TiC and NaCl problems

[Maxim Rakitin]

Hi,

Any modern Linux distribution has some types of browsers and email 
clients, so you don't need to reboot to write a message in the mailing 
list. As your email in gmail.com domain, there is nice interface in your 
email box, so you are able to write a mail from there using e.g. Firefox.

In case you are in Windows, you can use ext2fsd (ext2 file system driver 
for Windows) to find your Linux files. It can be found here: 
http://sourceforge.net/projects/ext2fsd/.

Please provide error messages and case.struct file, and WIEN2k experts 
could help you.

Best regards,
- Maxim


24.10.2010 20:05, Krisna Swaroop Sharma ?????:
>
>     Dear Wien Users
>     We are using Wien2k10.1 version of the Wien software. We have
>     tried to run TiC and NaCl problems. In case of TiC we noticed that
>     we are able generate TiC.struct and Initialize calc successfully.
>     but when we run SCF cycle some times (only one time so far) it
>     converges and we obtain charge density plots, density of states,
>     x-ray spectra and band structure plots, but often (other than one
>     successful attempt) the SCF cycle either terminated after a few
>     cycles and some times after 11 to 14 cycles and on the screen we
>     get "BAD HEADER ERROR" and even on the top right hand  corner
>     "error" is reflected. Though desired convergence (i.e., 0.0001 in
>     energy or charge is seen to be achieved from the TiC.day file). 
>     On running an application in such a case "error in lapw1" is seen
>     on the screen when we edit TiC.scf1 and TiC.scf2. On checking
>     lapw1_error file a message found is "selection of k points at 4th
>     line terminated". We took 1000 points in xkgen and the points
>     selected by us for band structure with xcrysden were the same as
>     given in the manual Fig. 3.12.
>     For NaCl we get "BAD HEADER ERROR" every time though the SCF cycle
>     converges to desired accuracy (0.0001) in energy or charge..
>     We are using "RED HAT" Linux on a computer with processor INTEL
>     P4. We have installed WINDOWS on one hard disc and LINUX with
>     WIEN2K10 on the other hard disc due to the disc space problem. As
>     Such only one works at a time. That is why we are not able to
>     attach the copy of the error message.
>     We are unable to resolve the problem as to whether it is a system
>     problem or  the problem with the software WIEN2K10 or some problem
>     in our execution (Though we are exactly  following the guidelines
>     of the WIEN2K Manual) or any other problem.. If any body can
>     provide us help, it will be greatly appreciated.
>     K.S Sharma
>     The IIS University
>     <kssrajindia at yahoo.co.in <mailto:kssrajindia at yahoo.co.in>>
>
>
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